1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

C28H34N8O3 — CID 66585697

IUPAC1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCCc1nc(-c2ccc(NC(=O)Nc3cccc(C(=O)N4CCN(C)CC4)c3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H34N8O3/c1-3-24-31-25(33-27(32-24)36-15-17-39-18-16-36)20-7-9-22(10-8-20)29-28(38)30-23-6-4-5-21(19-23)26(37)35-13-11-34(2)12-14-35/h4-10,19H,3,11-18H2,1-2H3,(H2,29,30,38)
InChIKeyXZBJRTOGBIJUEE-UHFFFAOYSA-N
MW530.63 g/mol
LogP2.97
Rot. Bonds6

About 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 66585697) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID66585697
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Name1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCCc1nc(-c2ccc(NC(=O)Nc3cccc(C(=O)N4CCN(C)CC4)c3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H34N8O3/c1-3-24-31-25(33-27(32-24)36-15-17-39-18-16-36)20-7-9-22(10-8-20)29-28(38)30-23-6-4-5-21(19-23)26(37)35-13-11-34(2)12-14-35/h4-10,19H,3,11-18H2,1-2H3,(H2,29,30,38)
InChIKeyXZBJRTOGBIJUEE-UHFFFAOYSA-N
XLogP2.97
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 166167929
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585773
1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 66585998
4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide
CID 66585608
1-[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 141367165
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 66585865
1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585548
1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66586093
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66585891
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
CID 66585746
1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 87059834

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 66585697) is 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea is CCc1nc(-c2ccc(NC(=O)Nc3cccc(C(=O)N4CCN(C)CC4)c3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is XZBJRTOGBIJUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-3-24-31-25(33-27(32-24)36-15-17-39-18-16-36)20-7-9-22(10-8-20)29-28(38)30-23-6-4-5-21(19-23)26(37)35-13-11-34(2)12-14-35/h4-10,19H,3,11-18H2,1-2H3,(H2,29,30,38).
What are the key properties of 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 530.63 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 66585697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).